[Wed Jul 23 23:40:28 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1'

Forcefield set to:   ReaxFF_CHONFClSi
  File: Forcefields.kit::ReaxFF/CHONFClSi.frc 	 md5 sum: EEC6072DC40A6886440A054B739F8348

MedeA version 3.8.1

#-------------------------------------------------------------------------------
#                This calculation has 2 stages
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 0.2 fs
	       T = 300 K

Stage 2: This LAMMPS calculation has 3 stages:

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si193CO388H3 (Si193CO388H3)
		Use of an ReaxFF forcefield results in the specialized nonbond term handling in LAMMPS:
		Reported "van der Waals" energy (Evdw) includes all nonbond, non-Coulombic energy terms.
		Run LAMMPS on GPU.
	
	Stage 2.2: Set the velocities for 300 K
	
	Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of $tstep
		 Deposit 1 TMOS particle every 4 ps, for a total of 25 deposits: 
		  Impact energy is 0.5 eV 
		  Deposition region is between 50 and 60 Ang along Z 
		Evaporation region is above 90 along Z
		  Evaporate every 1000 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	


#-------------------------------------------------------------------------------
#                Running the calculation
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 0.2 fs
	       T = 300 K

 This current forcefield (ReaxFF_CHONFClSi) doesn't handle bonded interactions, bonds will be removed from the structure so that deposition stage can operate properly.

Stage 2: This LAMMPS calculation has 3 stages:

	The forcefield charges were set automatically for ReaxFF_CHONFClSi

	Stage 2.1: Initialize LAMMPS for a ReaxFF type of forcefield 'ReaxFF_CHONFClSi' (from Forcefields.kit::ReaxFF/CHONFClSi.frc)
		Current system formula: Si193CO388H3 (Si193CO388H3)
		Use of an ReaxFF forcefield results in the specialized nonbond term handling in LAMMPS:
		Reported "van der Waals" energy (Evdw) includes all nonbond, non-Coulombic energy terms.
		Run LAMMPS on GPU.
	
	Stage 2.2: Set the velocities for 300 K
	
	Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of $tstep
		 Deposit 1 TMOS particle every 4 ps, for a total of 25 deposits: 
		  Impact energy is 0.5 eV 
		  Deposition region is between 50 and 60 Ang along Z 
		Evaporation region is above 90 along Z
		  Evaporate every 1000 steps 
		Langevin thermostat at $T with 100 applied to subset: thermoset 
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     100000                 fs           
		                 T:     301.15 +/- 0.37        K                        0     0.0%
		                 P:       -857 +/- 79          atm                      0     0.0%
		                 V:    39548.5 +/- 0           Ang^3                    0     0.0%
		               rho:     0.5068 +/- 0.0036      g/mL                 50000    10.0%
		            Etotal:      -3863 +/- 35          eV                   50000    10.0%
		              Epot:      -3886 +/- 35          eV                   50000    10.0%
		              Ekin:     22.383 +/- 0.027       eV                       0     0.0%
		              Evdw:      -3259 +/- 31          eV                   50000    10.0%
		             Ecoul:     -627.2 +/- 4.1         eV                   50000    10.0%
		               Sxx:       1240 +/- 160         atm                  50000    10.0%
		               Syy:       1248 +/- 94          atm                      0     0.0%
		               Szz:        147 +/- 86          atm                      0     0.0%
		               Syz:        -92 +/- 83          atm                      0     0.0%
		               Sxz:         -2 +/- 84          atm                      0     0.0%
		               Sxy:        -14 +/- 55          atm                      0     0.0%
			Elan did not converge in 500000 steps
		              Elan:        539 +/- 20          eV                  400000    80.0%



	LAMMPS stage successfully completed on 1 core(s) on Thu 24 July 2025 at 01:19:45 CST after 5955 s (1:39:15)


Entire job completed on Thu 24 July 2025 at 01:19:45 CST after 5955 s (1:39:15)
and running 1 tasks.